Information card for entry 4083758

Structure parameters

• Formula: C42 H53 Fe O P Sn
• Calculated formula: C42 H53 Fe O P Sn
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron-57 NMR and Structural Study of [Fe(η5-Cp)(SnPh3)(CO)(PR3)] (PR3= Phosphine, Phosphite). Separation of Steric and Electronic σ and π Effects
• Authors of publication: Mampa, Richard M.; Fernandes, Manuel A.; Carlton, Laurence
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140626113119005
• a: 10.434 ± 0.003 Å
• b: 11.587 ± 0.003 Å
• c: 17.538 ± 0.005 Å
• α: 88.728 ± 0.005°
• β: 89.563 ± 0.005°
• γ: 63.888 ± 0.004°
• Cell volume: 1903.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No